Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
☆224Apr 20, 2026Updated last week
Alternatives and similar repositories for sisl
Users that are interested in sisl are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Tutorials for the sisl-TBtrans-TranSiesta suite☆44Nov 21, 2025Updated 5 months ago
- Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT☆40Jul 29, 2024Updated last year
- GUI4dft - first free SIESTA oriented GUI☆28Apr 2, 2026Updated 3 weeks ago
- A Python library for electronic structure pre/post-processing☆212Jan 29, 2026Updated 3 months ago
- Python tools for mean-field Hubbard models☆27Mar 23, 2026Updated last month
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆23Jun 23, 2020Updated 5 years ago
- A mirror of https://gitlab.kwant-project.org/qt/qsymm☆40Mar 20, 2026Updated last month
- Advanced tool for Wannier interpolation and integration of k-space integrals☆117Apr 22, 2026Updated last week
- Electronic transport properties from first-principles calculations☆159Updated this week
- ☆77Apr 7, 2026Updated 3 weeks ago
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆129Oct 23, 2022Updated 3 years ago
- WannierTools: An open-source software package for novel topological materials. Full documentation:☆329Jun 9, 2025Updated 10 months ago
- Scientific Python package for tight-binding calculations in solid state physics☆210Oct 15, 2023Updated 2 years ago
- Heavyweight plotting tools for ab initio calculations☆246Apr 9, 2026Updated 3 weeks ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- a python package for computing magnetic interaction parameters☆97Updated this week
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆41Sep 13, 2020Updated 5 years ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆190Mar 4, 2026Updated last month
- Manipulating VASP files with Python.☆295Jun 19, 2022Updated 3 years ago
- BandUP: Band Unfolding code for Plane-wave based calculations☆106Apr 13, 2021Updated 5 years ago
- ASE density-functional tight-binding calculator☆68Jan 23, 2025Updated last year
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆275Apr 13, 2026Updated 2 weeks ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆45Aug 23, 2023Updated 2 years ago
- Open-source library for analyzing the results produced by ABINIT☆138Apr 14, 2026Updated 2 weeks ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆261Jul 18, 2024Updated last year
- Converts the VASP WAVECAR to UNK files for wannier90.☆25Jun 9, 2020Updated 5 years ago
- The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are…☆259Mar 12, 2026Updated last month
- Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code☆84Aug 3, 2025Updated 8 months ago
- Construct phonon tight-binding model and calculate its topological properties☆27Sep 15, 2019Updated 6 years ago
- Calculating electron-phonon couplings with DFTB.☆10Apr 22, 2026Updated last week
- A tool for calculating the general form of a k.p Hamiltonian with a given symmetry.☆23May 8, 2023Updated 2 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆36Nov 2, 2021Updated 4 years ago
- Density-functional toolkit☆522Updated this week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- MPI parallelization for PySCF☆35Nov 1, 2024Updated last year
- Tutorial notebook for symmetry features in ASE☆26Nov 21, 2019Updated 6 years ago
- A software to calculate thermal conductivity quickly and accurately☆38Feb 20, 2020Updated 6 years ago
- Band structure unfolding made easy!☆63Updated this week
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Jan 26, 2024Updated 2 years ago
- An open-source C++ software for efficient nanoscale quantum transport simulations☆10Sep 21, 2019Updated 6 years ago
- A book on modeling materials using VASP, ase and vasp☆428Apr 21, 2026Updated last week